Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262332/Gau-90989.inp" -scrdir="/scratch/webmo-1704971/262332/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 90990. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-May-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C3H5O(+1) propynylium --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 O 6 B6 2 A5 1 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.17 B7 1.09 B8 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 144.73561 A6 109.47122 A7 109.47122 D1 120. D2 -120. D3 -180. D4 180. D5 60. D6 -60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(1,9) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.17 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 L(1,6,7,4,-1) 180.0 estimate D2E/DX2 ! ! A14 L(1,6,7,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(8,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(8,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(9,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(9,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(9,1,2,5) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 41 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 8 0 -2.555013 0.000000 -0.903333 8 1 0 0.513831 -0.889981 -0.363333 9 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 O 2.710000 3.535246 4.551146 3.582718 3.582718 8 H 1.090000 2.163046 2.488748 3.059760 2.488748 9 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 6 C 0.000000 7 O 1.170000 0.000000 8 H 2.163046 3.240597 0.000000 9 H 2.163046 3.240597 1.779963 0.000000 Stoichiometry C3H5O(1+) Framework group CS[SG(C3HO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421527 -0.813226 0.000000 2 6 0 -1.030399 -1.326559 0.000000 3 1 0 -1.030399 -2.416559 0.000000 4 1 0 -1.544230 -0.963226 0.889981 5 1 0 -1.544230 -0.963226 -0.889981 6 6 0 0.421527 0.726774 0.000000 7 8 0 0.421527 1.896774 0.000000 8 1 0 0.935358 -1.176559 -0.889981 9 1 0 0.935358 -1.176559 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 26.6376628 4.3001668 3.8841942 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 106.9488455727 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.73D-05 NBF= 93 45 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 93 45 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=69395109. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -192.292919312 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.51940 -10.62949 -10.48190 -10.38930 -1.42177 Alpha occ. eigenvalues -- -1.05935 -0.90121 -0.82702 -0.76442 -0.75210 Alpha occ. eigenvalues -- -0.73445 -0.69475 -0.63051 -0.60376 -0.59110 Alpha virt. eigenvalues -- -0.32641 -0.32504 -0.21343 -0.13804 -0.12729 Alpha virt. eigenvalues -- -0.12637 -0.11311 -0.08823 -0.07525 -0.07376 Alpha virt. eigenvalues -- -0.06706 -0.06286 -0.04575 -0.03157 -0.01965 Alpha virt. eigenvalues -- -0.00399 0.02453 0.02691 0.03434 0.08076 Alpha virt. eigenvalues -- 0.08552 0.10325 0.11581 0.12484 0.13483 Alpha virt. eigenvalues -- 0.19624 0.21179 0.21620 0.24980 0.26206 Alpha virt. eigenvalues -- 0.30271 0.31208 0.34004 0.35113 0.36848 Alpha virt. eigenvalues -- 0.38748 0.39583 0.39637 0.41895 0.45038 Alpha virt. eigenvalues -- 0.48252 0.48654 0.50626 0.53270 0.57882 Alpha virt. eigenvalues -- 0.64419 0.67142 0.71812 0.76955 0.81774 Alpha virt. eigenvalues -- 0.83040 0.85687 0.87913 0.90698 0.90712 Alpha virt. eigenvalues -- 0.98633 0.98834 1.03262 1.08951 1.10799 Alpha virt. eigenvalues -- 1.24928 1.29535 1.30425 1.40357 1.45269 Alpha virt. eigenvalues -- 1.51223 1.52857 1.60550 1.69466 1.70263 Alpha virt. eigenvalues -- 1.75903 1.86459 1.91813 1.98272 2.02883 Alpha virt. eigenvalues -- 2.06203 2.09027 2.14442 2.16682 2.23917 Alpha virt. eigenvalues -- 2.24175 2.27428 2.41733 2.45854 2.49981 Alpha virt. eigenvalues -- 2.50012 2.55278 2.56092 2.59638 2.75230 Alpha virt. eigenvalues -- 2.88716 2.90960 2.94224 3.00211 3.03805 Alpha virt. eigenvalues -- 3.04035 3.12056 3.13339 3.13574 3.21824 Alpha virt. eigenvalues -- 3.23991 3.25533 3.31100 3.31847 3.38997 Alpha virt. eigenvalues -- 3.51943 3.86682 3.95441 4.02423 4.02435 Alpha virt. eigenvalues -- 4.16772 4.72525 4.74196 5.61359 6.39877 Alpha virt. eigenvalues -- 6.40307 6.77024 6.77614 6.86265 23.61037 Alpha virt. eigenvalues -- 23.69538 23.78771 49.65434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270534 0.143435 -0.044921 -0.017445 -0.017445 -0.069296 2 C 0.143435 5.035435 0.403901 0.412017 0.412017 0.059132 3 H -0.044921 0.403901 0.463898 -0.015726 -0.015726 0.020063 4 H -0.017445 0.412017 -0.015726 0.490051 -0.025918 -0.021270 5 H -0.017445 0.412017 -0.015726 -0.025918 0.490051 -0.021270 6 C -0.069296 0.059132 0.020063 -0.021270 -0.021270 5.260083 7 O 0.087637 -0.007910 -0.000387 0.001588 0.001588 0.286133 8 H 0.418031 -0.032121 -0.002389 0.004668 -0.006075 -0.034027 9 H 0.418031 -0.032121 -0.002389 -0.006075 0.004668 -0.034027 7 8 9 1 C 0.087637 0.418031 0.418031 2 C -0.007910 -0.032121 -0.032121 3 H -0.000387 -0.002389 -0.002389 4 H 0.001588 0.004668 -0.006075 5 H 0.001588 -0.006075 0.004668 6 C 0.286133 -0.034027 -0.034027 7 O 7.617245 0.000219 0.000219 8 H 0.000219 0.443187 -0.023645 9 H 0.000219 -0.023645 0.443187 Mulliken charges: 1 1 C -0.188563 2 C -0.393784 3 H 0.193676 4 H 0.178111 5 H 0.178111 6 C 0.554478 7 O 0.013669 8 H 0.232151 9 H 0.232151 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.275740 2 C 0.156113 6 C 0.554478 7 O 0.013669 Electronic spatial extent (au): = 317.4365 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9600 Y= -1.4115 Z= 0.0000 Tot= 1.7071 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7896 YY= -15.1466 ZZ= -20.2267 XY= 1.1428 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7353 YY= 2.9077 ZZ= -2.1724 XY= 1.1428 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2229 YYY= -0.8453 ZZZ= 0.0000 XYY= 0.1854 XXY= -0.7726 XXZ= -0.0000 XZZ= 1.2977 YZZ= 0.9210 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.4543 YYYY= -220.1220 ZZZZ= -29.6299 XXXY= -35.7832 XXXZ= -0.0000 YYYX= -31.3180 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -51.2778 XXZZ= -17.6087 YYZZ= -44.8863 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -14.1308 N-N= 1.069488455727D+02 E-N=-6.543353333130D+02 KE= 1.911584062513D+02 Symmetry A' KE= 1.828196639379D+02 Symmetry A" KE= 8.338742313445D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025105097 -0.000000000 0.002814412 2 6 -0.014267292 -0.000000000 0.005729421 3 1 0.000470250 0.000000000 -0.003817823 4 1 0.002231816 -0.000807190 0.003700880 5 1 0.002231816 0.000807190 0.003700880 6 6 -0.068059834 -0.000000000 -0.035817809 7 8 0.114798287 0.000000000 0.043444220 8 1 -0.006149973 -0.003734337 -0.009877091 9 1 -0.006149973 0.003734337 -0.009877091 ------------------------------------------------------------------- Cartesian Forces: Max 0.114798287 RMS 0.028679439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122714184 RMS 0.024216894 Search for a local minimum. Step number 1 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.04734 0.04734 0.05720 0.05720 Eigenvalues --- 0.05720 0.05976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22461 0.28519 0.28519 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 1.21467 RFO step: Lambda=-2.50503499D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06874829 RMS(Int)= 0.00211543 Iteration 2 RMS(Cart)= 0.00181953 RMS(Int)= 0.00128449 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00128449 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128449 ClnCor: largest displacement from symmetrization is 9.83D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00931 0.00000 0.03002 0.03002 2.94020 R2 2.91018 -0.04661 0.00000 -0.15023 -0.15024 2.75994 R3 2.05980 0.00344 0.00000 0.00922 0.01076 2.07056 R4 2.05980 0.00344 0.00000 0.00922 0.01076 2.07056 R5 2.05980 -0.00083 0.00000 -0.00222 -0.00223 2.05758 R6 2.05980 -0.00048 0.00000 -0.00128 -0.00145 2.05835 R7 2.05980 -0.00048 0.00000 -0.00128 -0.00145 2.05835 R8 2.21098 -0.12271 0.00000 -0.09899 -0.09905 2.11193 A1 1.91063 0.00709 0.00000 0.01778 0.01793 1.92856 A2 1.91063 0.01060 0.00000 0.06541 0.06188 1.97251 A3 1.91063 0.01060 0.00000 0.06541 0.06188 1.97251 A4 1.91063 -0.01136 0.00000 -0.07331 -0.07180 1.83884 A5 1.91063 -0.01136 0.00000 -0.07331 -0.07180 1.83884 A6 1.91063 -0.00557 0.00000 -0.00199 -0.00746 1.90317 A7 1.91063 -0.00827 0.00000 -0.05263 -0.05212 1.85851 A8 1.91063 0.00642 0.00000 0.03865 0.03749 1.94813 A9 1.91063 0.00642 0.00000 0.03865 0.03749 1.94813 A10 1.91063 -0.00054 0.00000 -0.01082 -0.00868 1.90195 A11 1.91063 -0.00054 0.00000 -0.01082 -0.00868 1.90195 A12 1.91063 -0.00349 0.00000 -0.00303 -0.00681 1.90382 A13 3.14159 -0.00543 0.00000 -0.07495 -0.07114 3.07046 A14 3.14159 0.00193 0.00000 0.02672 0.03757 3.17916 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00179 0.00000 -0.02181 -0.02064 -1.06784 D3 1.04720 0.00179 0.00000 0.02181 0.02064 1.06784 D4 1.04720 0.00308 0.00000 0.03884 0.03881 1.08601 D5 3.14159 0.00129 0.00000 0.01703 0.01817 -3.12343 D6 -1.04720 0.00487 0.00000 0.06065 0.05945 -0.98774 D7 -1.04720 -0.00308 0.00000 -0.03884 -0.03881 -1.08601 D8 1.04720 -0.00487 0.00000 -0.06065 -0.05945 0.98774 D9 3.14159 -0.00129 0.00000 -0.01703 -0.01817 3.12343 Item Value Threshold Converged? Maximum Force 0.122714 0.000450 NO RMS Force 0.024217 0.000300 NO Maximum Displacement 0.212433 0.001800 NO RMS Displacement 0.068573 0.001200 NO Predicted change in Energy=-1.351622D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011961 0.000000 -0.000124 2 6 0 -0.033030 -0.000000 1.555619 3 1 0 1.006757 0.000000 1.878693 4 1 0 -0.526513 0.887209 1.950291 5 1 0 -0.526513 -0.887209 1.950291 6 6 0 -1.372932 0.000000 -0.530043 7 8 0 -2.442598 -0.000000 -0.853784 8 1 0 0.463764 -0.892262 -0.422136 9 1 0 0.463764 0.892262 -0.422136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555885 0.000000 3 H 2.137227 1.088822 0.000000 4 H 2.203638 1.089234 1.772902 0.000000 5 H 2.203638 1.089234 1.772902 1.774417 0.000000 6 C 1.460499 2.478976 3.385990 2.766879 2.766879 7 O 2.576186 3.407527 4.400509 3.510179 3.510179 8 H 1.095692 2.225859 2.526814 3.126591 2.570814 9 H 1.095692 2.225859 2.526814 2.570814 3.126591 6 7 8 9 6 C 0.000000 7 O 1.117583 0.000000 8 H 2.044805 3.070731 0.000000 9 H 2.044805 3.070731 1.784525 0.000000 Stoichiometry C3H5O(1+) Framework group CS[SG(C3HO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775544 -0.405719 0.000000 2 6 0 -0.170059 -1.641281 -0.000000 3 1 0 0.471281 -2.521177 -0.000000 4 1 0 -0.801570 -1.663334 0.887209 5 1 0 -0.801570 -1.663334 -0.887209 6 6 0 -0.000000 0.831855 0.000000 7 8 0 -0.664913 1.730122 -0.000000 8 1 0 1.409127 -0.351131 -0.892262 9 1 0 1.409127 -0.351131 0.892262 --------------------------------------------------------------------- Rotational constants (GHZ): 25.9716955 4.6361750 4.1396025 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 109.6066542273 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 6.31D-05 NBF= 93 45 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 93 45 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262332/Gau-90990.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.958298 0.000000 -0.000000 -0.285770 Ang= -33.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=69395109. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -192.307049111 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015121966 0.000000000 -0.003575180 2 6 -0.001791147 -0.000000000 0.001551029 3 1 0.000563651 0.000000000 -0.000303296 4 1 0.000849042 0.000508760 -0.001232264 5 1 0.000849042 -0.000508760 -0.001232264 6 6 0.003918465 0.000000000 0.006137222 7 8 0.007427229 0.000000000 0.000055807 8 1 0.001652842 -0.000625675 -0.000700527 9 1 0.001652842 0.000625675 -0.000700527 ------------------------------------------------------------------- Cartesian Forces: Max 0.015121966 RMS 0.003691284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012813821 RMS 0.002837711 Search for a local minimum. Step number 2 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-02 DEPred=-1.35D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2519D-01 Trust test= 1.05D+00 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.04730 0.04826 0.05311 0.05464 Eigenvalues --- 0.05744 0.05918 0.15923 0.16000 0.16000 Eigenvalues --- 0.16000 0.16902 0.22260 0.25237 0.28699 Eigenvalues --- 0.34748 0.34813 0.34813 0.34813 0.34818 Eigenvalues --- 1.17227 RFO step: Lambda=-1.22093366D-03 EMin= 2.36824210D-03 Quartic linear search produced a step of 0.07776. Iteration 1 RMS(Cart)= 0.03015395 RMS(Int)= 0.00156021 Iteration 2 RMS(Cart)= 0.00158604 RMS(Int)= 0.00010805 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00010803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010803 ClnCor: largest displacement from symmetrization is 1.40D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94020 -0.00122 0.00233 -0.00568 -0.00334 2.93685 R2 2.75994 -0.01281 -0.01168 -0.04285 -0.05454 2.70541 R3 2.07056 0.00150 0.00084 0.00440 0.00299 2.07355 R4 2.07056 0.00150 0.00084 0.00440 0.00299 2.07355 R5 2.05758 0.00045 -0.00017 0.00145 0.00127 2.05885 R6 2.05835 -0.00042 -0.00011 -0.00127 -0.00111 2.05724 R7 2.05835 -0.00042 -0.00011 -0.00125 -0.00111 2.05724 R8 2.11193 -0.00712 -0.00770 -0.00438 -0.01221 2.09971 A1 1.92856 0.00019 0.00139 0.00502 0.00641 1.93497 A2 1.97251 0.00001 0.00481 -0.00629 -0.00052 1.97199 A3 1.97251 0.00001 0.00481 -0.00626 -0.00052 1.97199 A4 1.83884 0.00028 -0.00558 0.01275 0.00543 1.84427 A5 1.83884 0.00028 -0.00558 0.01281 0.00543 1.84427 A6 1.90317 -0.00073 -0.00058 -0.01543 -0.01560 1.88757 A7 1.85851 -0.00042 -0.00405 -0.00158 -0.00562 1.85288 A8 1.94813 -0.00119 0.00292 -0.00918 -0.00565 1.94248 A9 1.94813 -0.00119 0.00292 -0.00917 -0.00565 1.94248 A10 1.90195 0.00051 -0.00067 0.00254 -0.00056 1.90140 A11 1.90195 0.00051 -0.00067 0.00256 -0.00056 1.90140 A12 1.90382 0.00179 -0.00053 0.01482 0.01740 1.92122 A13 3.07046 0.00409 -0.00553 0.10105 0.08998 3.16044 A14 3.17916 -0.00142 0.00292 -0.03548 -0.04837 3.13079 D1 3.14159 -0.00000 0.00000 -0.00034 0.00000 3.14159 D2 -1.06784 -0.00031 -0.00161 -0.00334 -0.00718 -1.07503 D3 1.06784 0.00030 0.00161 0.00262 0.00718 1.07503 D4 1.08601 -0.00048 0.00302 -0.01580 -0.01092 1.07509 D5 -3.12343 -0.00079 0.00141 -0.01880 -0.01810 -3.14153 D6 -0.98774 -0.00018 0.00462 -0.01284 -0.00374 -0.99148 D7 -1.08601 0.00049 -0.00302 0.01520 0.01092 -1.07509 D8 0.98774 0.00018 -0.00462 0.01220 0.00374 0.99148 D9 3.12343 0.00079 -0.00141 0.01816 0.01810 3.14153 Item Value Threshold Converged? Maximum Force 0.012814 0.000450 NO RMS Force 0.002838 0.000300 NO Maximum Displacement 0.103338 0.001800 NO RMS Displacement 0.030770 0.001200 NO Predicted change in Energy=-6.710242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037382 0.000000 0.008802 2 6 0 -0.030964 -0.000000 1.562904 3 1 0 1.016714 0.000000 1.861855 4 1 0 -0.511843 0.892189 1.960274 5 1 0 -0.511843 -0.892189 1.960274 6 6 0 -1.377226 0.000000 -0.495587 7 8 0 -2.408787 -0.000000 -0.908468 8 1 0 0.441327 -0.888557 -0.421684 9 1 0 0.441327 0.888557 -0.421684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554115 0.000000 3 H 2.131882 1.089496 0.000000 4 H 2.197579 1.088645 1.772618 0.000000 5 H 2.197579 1.088645 1.772618 1.784377 0.000000 6 C 1.431639 2.459636 3.359834 2.752479 2.752479 7 O 2.542627 3.429538 4.405537 3.553038 3.553038 8 H 1.097276 2.225125 2.516973 3.123029 2.565593 9 H 1.097276 2.225125 2.516973 2.565593 3.123029 6 7 8 9 6 C 0.000000 7 O 1.111121 0.000000 8 H 2.025371 3.024838 0.000000 9 H 2.025371 3.024838 1.777114 0.000000 Stoichiometry C3H5O(1+) Framework group CS[SG(C3HO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729883 -0.425753 0.000000 2 6 0 -0.237200 -1.642315 0.000000 3 1 0 0.393230 -2.530886 0.000000 4 1 0 -0.860948 -1.651563 0.892189 5 1 0 -0.860948 -1.651563 -0.892189 6 6 0 -0.000000 0.805856 0.000000 7 8 0 -0.546592 1.773238 0.000000 8 1 0 1.372652 -0.389310 -0.888557 9 1 0 1.372652 -0.389310 0.888557 --------------------------------------------------------------------- Rotational constants (GHZ): 27.5059658 4.6190053 4.1631088 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 110.2273161714 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 5.68D-05 NBF= 93 45 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 93 45 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262332/Gau-90990.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 0.000000 0.000000 0.023459 Ang= 2.69 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=69395109. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -192.307355263 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004840643 -0.000000000 0.002697661 2 6 0.002856525 -0.000000000 0.001875940 3 1 -0.000355238 0.000000000 0.000695433 4 1 0.000075834 -0.000095663 -0.000345429 5 1 0.000075834 0.000095663 -0.000345429 6 6 0.012250211 0.000000000 -0.002996198 7 8 -0.011490786 -0.000000000 -0.001224628 8 1 0.000714131 -0.001037013 -0.000178675 9 1 0.000714131 0.001037013 -0.000178675 ------------------------------------------------------------------- Cartesian Forces: Max 0.012250211 RMS 0.003543819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011122980 RMS 0.002497523 Search for a local minimum. Step number 3 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.06D-04 DEPred=-6.71D-04 R= 4.56D-01 Trust test= 4.56D-01 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.04621 0.05142 0.05391 0.05605 Eigenvalues --- 0.05999 0.07765 0.15325 0.16000 0.16000 Eigenvalues --- 0.16152 0.16772 0.19670 0.26022 0.29555 Eigenvalues --- 0.34760 0.34812 0.34813 0.34813 0.34825 Eigenvalues --- 1.31483 RFO step: Lambda=-2.92196124D-04 EMin= 2.36824208D-03 Quartic linear search produced a step of -0.35155. Iteration 1 RMS(Cart)= 0.01485030 RMS(Int)= 0.00051592 Iteration 2 RMS(Cart)= 0.00055235 RMS(Int)= 0.00001034 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001034 ClnCor: largest displacement from symmetrization is 7.43D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93685 0.00189 0.00118 0.00253 0.00371 2.94056 R2 2.70541 0.00078 0.01917 -0.02713 -0.00796 2.69745 R3 2.07355 0.00122 -0.00105 0.00458 0.00470 2.07825 R4 2.07355 0.00122 -0.00105 0.00458 0.00470 2.07825 R5 2.05885 -0.00015 -0.00045 0.00040 -0.00005 2.05880 R6 2.05724 -0.00024 0.00039 -0.00113 -0.00085 2.05639 R7 2.05724 -0.00024 0.00039 -0.00112 -0.00085 2.05639 R8 2.09971 0.01112 0.00429 0.00018 0.00443 2.10415 A1 1.93497 0.00367 -0.00225 0.01528 0.01303 1.94800 A2 1.97199 -0.00099 0.00018 -0.00444 -0.00490 1.96709 A3 1.97199 -0.00099 0.00018 -0.00442 -0.00490 1.96709 A4 1.84427 -0.00109 -0.00191 0.00197 0.00116 1.84542 A5 1.84427 -0.00109 -0.00191 0.00201 0.00116 1.84542 A6 1.88757 0.00044 0.00549 -0.00990 -0.00512 1.88245 A7 1.85288 0.00129 0.00198 0.00238 0.00437 1.85726 A8 1.94248 -0.00051 0.00199 -0.00540 -0.00379 1.93869 A9 1.94248 -0.00051 0.00199 -0.00540 -0.00379 1.93869 A10 1.90140 -0.00029 0.00020 -0.00043 0.00086 1.90226 A11 1.90140 -0.00029 0.00020 -0.00041 0.00086 1.90226 A12 1.92122 0.00034 -0.00612 0.00911 0.00173 1.92294 A13 3.16044 -0.00599 -0.03163 -0.03079 -0.05939 3.10105 A14 3.13079 0.00213 0.01700 0.00753 0.03308 3.16387 D1 3.14159 -0.00000 0.00000 -0.00028 0.00000 3.14159 D2 -1.07503 0.00015 0.00253 -0.00229 0.00160 -1.07343 D3 1.07503 -0.00015 -0.00253 0.00170 -0.00160 1.07343 D4 1.07509 -0.00048 0.00384 -0.01037 -0.00720 1.06789 D5 -3.14153 -0.00033 0.00636 -0.01238 -0.00560 3.13605 D6 -0.99148 -0.00063 0.00131 -0.00839 -0.00879 -1.00027 D7 -1.07509 0.00048 -0.00384 0.00986 0.00720 -1.06789 D8 0.99148 0.00063 -0.00131 0.00785 0.00879 1.00027 D9 3.14153 0.00033 -0.00636 0.01184 0.00560 -3.13605 Item Value Threshold Converged? Maximum Force 0.011123 0.000450 NO RMS Force 0.002498 0.000300 NO Maximum Displacement 0.057417 0.001800 NO RMS Displacement 0.015072 0.001200 NO Predicted change in Energy=-2.883678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037632 0.000000 0.005498 2 6 0 -0.033679 0.000000 1.561571 3 1 0 1.012173 0.000000 1.866753 4 1 0 -0.517135 0.892359 1.954175 5 1 0 -0.517135 -0.892359 1.954175 6 6 0 -1.366037 0.000000 -0.516889 7 8 0 -2.419293 0.000000 -0.878085 8 1 0 0.450267 -0.888916 -0.420253 9 1 0 0.450267 0.888916 -0.420253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556078 0.000000 3 H 2.136905 1.089469 0.000000 4 H 2.196263 1.088197 1.772775 0.000000 5 H 2.196263 1.088197 1.772775 1.784719 0.000000 6 C 1.427427 2.468840 3.367140 2.760996 2.760996 7 O 2.540281 3.412195 4.394212 3.526501 3.526501 8 H 1.099764 2.225309 2.517202 3.121973 2.563940 9 H 1.099764 2.225309 2.517202 2.563940 3.121973 6 7 8 9 6 C 0.000000 7 O 1.113468 0.000000 8 H 2.024468 3.038776 0.000000 9 H 2.024468 3.038776 1.777833 0.000000 Stoichiometry C3H5O(1+) Framework group CS[SG(C3HO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746557 -0.399345 0.000000 2 6 0 -0.186728 -1.644478 0.000000 3 1 0 0.464882 -2.517604 0.000000 4 1 0 -0.809107 -1.667088 0.892359 5 1 0 -0.809107 -1.667088 -0.892359 6 6 0 0.000000 0.817290 0.000000 7 8 0 -0.623814 1.739606 0.000000 8 1 0 1.392433 -0.352936 -0.888916 9 1 0 1.392433 -0.352936 0.888916 --------------------------------------------------------------------- Rotational constants (GHZ): 26.9081711 4.6522775 4.1761165 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 110.2082233051 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 5.63D-05 NBF= 93 45 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 93 45 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262332/Gau-90990.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999852 0.000000 -0.000000 -0.017224 Ang= -1.97 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=69395109. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -192.307603111 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001483622 -0.000000000 -0.001158902 2 6 0.000424359 0.000000000 0.001014086 3 1 -0.000140206 -0.000000000 -0.000204171 4 1 -0.000091459 -0.000009946 0.000024053 5 1 -0.000091459 0.000009946 0.000024053 6 6 0.002666506 0.000000000 0.002308815 7 8 -0.004947254 0.000000000 -0.002440867 8 1 0.000347946 0.000253718 0.000216466 9 1 0.000347946 -0.000253718 0.000216466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004947254 RMS 0.001335702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005471485 RMS 0.001109040 Search for a local minimum. Step number 4 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.48D-04 DEPred=-2.88D-04 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 7.34D-02 DXNew= 8.4853D-01 2.2023D-01 Trust test= 8.59D-01 RLast= 7.34D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.04541 0.04771 0.05311 0.05512 Eigenvalues --- 0.05987 0.10020 0.15692 0.16000 0.16000 Eigenvalues --- 0.16317 0.16530 0.23017 0.26252 0.29914 Eigenvalues --- 0.34210 0.34811 0.34813 0.34813 0.34845 Eigenvalues --- 1.27493 RFO step: Lambda=-4.94672626D-05 EMin= 2.36824197D-03 Quartic linear search produced a step of -0.12024. Iteration 1 RMS(Cart)= 0.00515763 RMS(Int)= 0.00002426 Iteration 2 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 ClnCor: largest displacement from symmetrization is 5.81D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94056 0.00086 -0.00045 0.00325 0.00280 2.94336 R2 2.69745 0.00217 0.00096 0.00535 0.00630 2.70375 R3 2.07825 -0.00013 -0.00057 0.00017 -0.00048 2.07777 R4 2.07825 -0.00013 -0.00057 0.00017 -0.00048 2.07777 R5 2.05880 -0.00019 0.00001 -0.00048 -0.00047 2.05833 R6 2.05639 0.00004 0.00010 -0.00001 0.00010 2.05650 R7 2.05639 0.00004 0.00010 -0.00000 0.00010 2.05650 R8 2.10415 0.00547 -0.00053 0.00446 0.00392 2.10807 A1 1.94800 -0.00009 -0.00157 0.00267 0.00111 1.94911 A2 1.96709 -0.00022 0.00059 -0.00176 -0.00112 1.96596 A3 1.96709 -0.00022 0.00059 -0.00175 -0.00112 1.96596 A4 1.84542 0.00031 -0.00014 0.00152 0.00137 1.84679 A5 1.84542 0.00031 -0.00014 0.00153 0.00137 1.84679 A6 1.88245 -0.00003 0.00062 -0.00193 -0.00137 1.88108 A7 1.85726 -0.00022 -0.00053 -0.00038 -0.00091 1.85635 A8 1.93869 0.00004 0.00046 0.00002 0.00050 1.93920 A9 1.93869 0.00004 0.00046 0.00002 0.00050 1.93920 A10 1.90226 0.00010 -0.00010 0.00016 -0.00008 1.90217 A11 1.90226 0.00010 -0.00010 0.00016 -0.00008 1.90217 A12 1.92294 -0.00006 -0.00021 0.00002 0.00002 1.92296 A13 3.10105 0.00136 0.00714 0.00396 0.01097 3.11202 A14 3.16387 -0.00048 -0.00398 -0.00153 -0.00587 3.15800 D1 3.14159 -0.00000 0.00000 -0.00013 0.00000 3.14159 D2 -1.07343 0.00001 -0.00019 -0.00017 -0.00037 -1.07380 D3 1.07343 -0.00001 0.00019 -0.00011 0.00037 1.07380 D4 1.06789 -0.00018 0.00087 -0.00274 -0.00176 1.06613 D5 3.13605 -0.00017 0.00067 -0.00277 -0.00212 3.13393 D6 -1.00027 -0.00020 0.00106 -0.00271 -0.00139 -1.00166 D7 -1.06789 0.00018 -0.00087 0.00249 0.00176 -1.06613 D8 1.00027 0.00020 -0.00106 0.00246 0.00139 1.00166 D9 -3.13605 0.00017 -0.00067 0.00251 0.00212 -3.13393 Item Value Threshold Converged? Maximum Force 0.005471 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.022154 0.001800 NO RMS Displacement 0.005180 0.001200 NO Predicted change in Energy=-2.952840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038941 0.000000 0.006184 2 6 0 -0.031902 0.000000 1.563728 3 1 0 1.014588 0.000000 1.865819 4 1 0 -0.514180 0.892409 1.957816 5 1 0 -0.514180 -0.892409 1.957816 6 6 0 -1.370908 0.000000 -0.516260 7 8 0 -2.422050 0.000000 -0.889808 8 1 0 0.449798 -0.888268 -0.419300 9 1 0 0.449798 0.888268 -0.419300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557560 0.000000 3 H 2.137327 1.089220 0.000000 4 H 2.197979 1.088251 1.772565 0.000000 5 H 2.197979 1.088251 1.772565 1.784818 0.000000 6 C 1.430763 2.473719 3.371186 2.766122 2.766122 7 O 2.545979 3.425295 4.404993 3.541938 3.541938 8 H 1.099511 2.225636 2.515905 3.122619 2.565142 9 H 1.099511 2.225636 2.515905 2.565142 3.122619 6 7 8 9 6 C 0.000000 7 O 1.115543 0.000000 8 H 2.028150 3.042681 0.000000 9 H 2.028150 3.042681 1.776537 0.000000 Stoichiometry C3H5O(1+) Framework group CS[SG(C3HO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742695 -0.405634 0.000000 2 6 0 -0.195816 -1.648690 0.000000 3 1 0 0.453394 -2.523291 0.000000 4 1 0 -0.818272 -1.669793 0.892409 5 1 0 -0.818272 -1.669793 -0.892409 6 6 0 0.000000 0.817267 0.000000 7 8 0 -0.609596 1.751521 0.000000 8 1 0 1.389322 -0.363476 -0.888268 9 1 0 1.389322 -0.363476 0.888268 --------------------------------------------------------------------- Rotational constants (GHZ): 27.0477248 4.6209748 4.1540361 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 110.0284253950 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 5.68D-05 NBF= 93 45 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 93 45 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262332/Gau-90990.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 -0.000000 0.003360 Ang= 0.39 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=69395109. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -192.307632736 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251072 0.000000000 -0.000246874 2 6 0.000305256 -0.000000000 0.000372218 3 1 0.000003803 -0.000000000 -0.000132240 4 1 -0.000088668 -0.000031727 -0.000070870 5 1 -0.000088668 0.000031727 -0.000070870 6 6 -0.000072114 0.000000000 -0.000060530 7 8 0.000156879 -0.000000000 0.000033401 8 1 0.000017291 0.000020859 0.000087883 9 1 0.000017291 -0.000020859 0.000087883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372218 RMS 0.000129458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188230 RMS 0.000079308 Search for a local minimum. Step number 5 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.96D-05 DEPred=-2.95D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 8.4853D-01 4.7292D-02 Trust test= 1.00D+00 RLast= 1.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.04532 0.04565 0.05304 0.05482 Eigenvalues --- 0.05991 0.09831 0.15667 0.16000 0.16000 Eigenvalues --- 0.16028 0.16725 0.23375 0.26154 0.30085 Eigenvalues --- 0.34302 0.34803 0.34813 0.34813 0.34840 Eigenvalues --- 1.32804 RFO step: Lambda=-1.37862136D-06 EMin= 2.36824154D-03 Quartic linear search produced a step of 0.00891. Iteration 1 RMS(Cart)= 0.00097606 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000041 ClnCor: largest displacement from symmetrization is 5.55D-05 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94336 0.00010 0.00002 0.00056 0.00059 2.94395 R2 2.70375 -0.00007 0.00006 -0.00065 -0.00059 2.70316 R3 2.07777 -0.00004 -0.00000 -0.00003 -0.00004 2.07773 R4 2.07777 -0.00004 -0.00000 -0.00003 -0.00004 2.07773 R5 2.05833 -0.00003 -0.00000 -0.00011 -0.00012 2.05821 R6 2.05650 -0.00001 0.00000 -0.00006 -0.00005 2.05644 R7 2.05650 -0.00001 0.00000 -0.00006 -0.00005 2.05644 R8 2.10807 -0.00016 0.00003 -0.00009 -0.00005 2.10802 A1 1.94911 0.00019 0.00001 0.00144 0.00145 1.95057 A2 1.96596 -0.00012 -0.00001 -0.00093 -0.00093 1.96503 A3 1.96596 -0.00012 -0.00001 -0.00093 -0.00093 1.96503 A4 1.84679 -0.00001 0.00001 0.00040 0.00040 1.84720 A5 1.84679 -0.00001 0.00001 0.00040 0.00040 1.84720 A6 1.88108 0.00008 -0.00001 -0.00028 -0.00028 1.88079 A7 1.85635 -0.00014 -0.00001 -0.00064 -0.00065 1.85570 A8 1.93920 -0.00007 0.00000 -0.00066 -0.00065 1.93855 A9 1.93920 -0.00007 0.00000 -0.00066 -0.00065 1.93855 A10 1.90217 0.00013 -0.00000 0.00108 0.00107 1.90325 A11 1.90217 0.00013 -0.00000 0.00108 0.00107 1.90325 A12 1.92296 0.00003 0.00000 -0.00014 -0.00013 1.92283 A13 3.11202 0.00004 0.00010 0.00058 0.00065 3.11267 A14 3.15800 -0.00001 -0.00005 -0.00022 -0.00034 3.15766 D1 3.14159 -0.00000 0.00000 0.00001 0.00000 3.14159 D2 -1.07380 0.00003 -0.00000 0.00056 0.00055 -1.07325 D3 1.07380 -0.00003 0.00000 -0.00055 -0.00055 1.07325 D4 1.06613 -0.00004 -0.00002 -0.00088 -0.00089 1.06524 D5 3.13393 -0.00001 -0.00002 -0.00032 -0.00034 3.13358 D6 -1.00166 -0.00007 -0.00001 -0.00143 -0.00144 -1.00310 D7 -1.06613 0.00004 0.00002 0.00089 0.00089 -1.06524 D8 1.00166 0.00007 0.00001 0.00145 0.00144 1.00310 D9 -3.13393 0.00001 0.00002 0.00034 0.00034 -3.13358 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.003115 0.001800 NO RMS Displacement 0.000977 0.001200 YES Predicted change in Energy=-6.907558D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039880 0.000000 0.006451 2 6 0 -0.031421 0.000000 1.564299 3 1 0 1.015480 0.000000 1.864739 4 1 0 -0.513940 0.892344 1.958159 5 1 0 -0.513940 -0.892344 1.958159 6 6 0 -1.371271 0.000000 -0.516603 7 8 0 -2.421917 0.000000 -0.891457 8 1 0 0.449449 -0.888157 -0.418527 9 1 0 0.449449 0.888157 -0.418527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557871 0.000000 3 H 2.137058 1.089158 0.000000 4 H 2.197766 1.088223 1.773170 0.000000 5 H 2.197766 1.088223 1.773170 1.784687 0.000000 6 C 1.430450 2.474945 3.371553 2.766901 2.766901 7 O 2.545651 3.427128 4.405941 3.543581 3.543581 8 H 1.099487 2.225232 2.514461 3.122009 2.564522 9 H 1.099487 2.225232 2.514461 2.564522 3.122009 6 7 8 9 6 C 0.000000 7 O 1.115514 0.000000 8 H 2.028168 3.042570 0.000000 9 H 2.028168 3.042570 1.776314 0.000000 Stoichiometry C3H5O(1+) Framework group CS[SG(C3HO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741604 -0.405732 0.000000 2 6 0 -0.196231 -1.649688 0.000000 3 1 0 0.454118 -2.523365 0.000000 4 1 0 -0.818746 -1.670329 0.892344 5 1 0 -0.818746 -1.670329 -0.892344 6 6 0 -0.000000 0.817465 0.000000 7 8 0 -0.608208 1.752588 0.000000 8 1 0 1.388402 -0.364475 -0.888157 9 1 0 1.388402 -0.364475 0.888157 --------------------------------------------------------------------- Rotational constants (GHZ): 27.0885343 4.6172402 4.1519346 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 110.0226990152 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 5.67D-05 NBF= 93 45 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 93 45 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262332/Gau-90990.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000236 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=69395109. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -192.307633567 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023069 0.000000000 -0.000092376 2 6 0.000084153 -0.000000000 0.000115422 3 1 -0.000014319 0.000000000 -0.000044800 4 1 -0.000025673 -0.000014586 -0.000003541 5 1 -0.000025673 0.000014586 -0.000003541 6 6 -0.000038527 -0.000000000 -0.000045622 7 8 0.000053501 0.000000000 0.000019188 8 1 -0.000028265 -0.000001033 0.000027636 9 1 -0.000028265 0.000001033 0.000027636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115422 RMS 0.000040080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063715 RMS 0.000026470 Search for a local minimum. Step number 6 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.31D-07 DEPred=-6.91D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.96D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00237 0.04539 0.04946 0.05219 0.05296 Eigenvalues --- 0.05996 0.09648 0.12940 0.16000 0.16000 Eigenvalues --- 0.16033 0.16938 0.23142 0.26357 0.29945 Eigenvalues --- 0.34124 0.34757 0.34813 0.34813 0.34865 Eigenvalues --- 1.32633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.39412168D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20868 -0.20868 Iteration 1 RMS(Cart)= 0.00036575 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 2.16D-05 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94395 0.00006 0.00012 0.00021 0.00034 2.94429 R2 2.70316 -0.00000 -0.00012 0.00006 -0.00006 2.70309 R3 2.07773 -0.00002 -0.00001 -0.00006 -0.00008 2.07765 R4 2.07773 -0.00002 -0.00001 -0.00006 -0.00008 2.07765 R5 2.05821 -0.00003 -0.00002 -0.00008 -0.00010 2.05811 R6 2.05644 -0.00000 -0.00001 -0.00000 -0.00001 2.05643 R7 2.05644 -0.00000 -0.00001 -0.00000 -0.00001 2.05643 R8 2.10802 -0.00006 -0.00001 -0.00002 -0.00003 2.10799 A1 1.95057 0.00006 0.00030 0.00013 0.00044 1.95100 A2 1.96503 -0.00003 -0.00019 -0.00008 -0.00028 1.96475 A3 1.96503 -0.00003 -0.00019 -0.00008 -0.00028 1.96475 A4 1.84720 -0.00002 0.00008 -0.00016 -0.00008 1.84712 A5 1.84720 -0.00002 0.00008 -0.00016 -0.00008 1.84712 A6 1.88079 0.00004 -0.00006 0.00036 0.00030 1.88109 A7 1.85570 -0.00005 -0.00014 -0.00022 -0.00035 1.85535 A8 1.93855 0.00000 -0.00014 0.00005 -0.00008 1.93846 A9 1.93855 0.00000 -0.00014 0.00005 -0.00008 1.93846 A10 1.90325 0.00003 0.00022 0.00015 0.00037 1.90362 A11 1.90325 0.00003 0.00022 0.00015 0.00037 1.90362 A12 1.92283 -0.00001 -0.00003 -0.00019 -0.00021 1.92262 A13 3.11267 0.00000 0.00014 0.00003 0.00015 3.11282 A14 3.15766 -0.00000 -0.00007 0.00001 -0.00008 3.15757 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07325 0.00001 0.00011 0.00008 0.00019 -1.07306 D3 1.07325 -0.00001 -0.00011 -0.00008 -0.00019 1.07306 D4 1.06524 0.00000 -0.00019 0.00017 -0.00001 1.06523 D5 3.13358 0.00001 -0.00007 0.00025 0.00018 3.13377 D6 -1.00310 -0.00001 -0.00030 0.00009 -0.00020 -1.00331 D7 -1.06524 -0.00000 0.00019 -0.00018 0.00001 -1.06523 D8 1.00310 0.00001 0.00030 -0.00009 0.00020 1.00331 D9 -3.13358 -0.00001 0.00007 -0.00026 -0.00018 -3.13377 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001131 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-6.968347D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5579 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4304 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0995 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0882 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1155 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 111.7592 -DE/DX = 0.0001 ! ! A2 A(2,1,8) 112.5879 -DE/DX = 0.0 ! ! A3 A(2,1,9) 112.5879 -DE/DX = 0.0 ! ! A4 A(6,1,8) 105.8367 -DE/DX = 0.0 ! ! A5 A(6,1,9) 105.8367 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.7615 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.3236 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0705 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0705 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0481 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.0481 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.1698 -DE/DX = 0.0 ! ! A13 L(1,6,7,4,-1) 178.3426 -DE/DX = 0.0 ! ! A14 L(1,6,7,4,-2) 180.9204 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -61.4926 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.4926 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 61.0337 -DE/DX = 0.0 ! ! D5 D(8,1,2,4) 179.5411 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -57.4736 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -61.0337 -DE/DX = 0.0 ! ! D8 D(9,1,2,4) 57.4736 -DE/DX = 0.0 ! ! D9 D(9,1,2,5) -179.5411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039880 0.000000 0.006451 2 6 0 -0.031421 0.000000 1.564299 3 1 0 1.015480 0.000000 1.864739 4 1 0 -0.513940 0.892344 1.958159 5 1 0 -0.513940 -0.892344 1.958159 6 6 0 -1.371271 0.000000 -0.516603 7 8 0 -2.421917 0.000000 -0.891457 8 1 0 0.449449 -0.888157 -0.418527 9 1 0 0.449449 0.888157 -0.418527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557871 0.000000 3 H 2.137058 1.089158 0.000000 4 H 2.197766 1.088223 1.773170 0.000000 5 H 2.197766 1.088223 1.773170 1.784687 0.000000 6 C 1.430450 2.474945 3.371553 2.766901 2.766901 7 O 2.545651 3.427128 4.405941 3.543581 3.543581 8 H 1.099487 2.225232 2.514461 3.122009 2.564522 9 H 1.099487 2.225232 2.514461 2.564522 3.122009 6 7 8 9 6 C 0.000000 7 O 1.115514 0.000000 8 H 2.028168 3.042570 0.000000 9 H 2.028168 3.042570 1.776314 0.000000 Stoichiometry C3H5O(1+) Framework group CS[SG(C3HO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741604 -0.405732 0.000000 2 6 0 -0.196231 -1.649688 0.000000 3 1 0 0.454118 -2.523365 0.000000 4 1 0 -0.818746 -1.670329 0.892344 5 1 0 -0.818746 -1.670329 -0.892344 6 6 0 0.000000 0.817465 0.000000 7 8 0 -0.608208 1.752588 0.000000 8 1 0 1.388402 -0.364475 -0.888157 9 1 0 1.388402 -0.364475 0.888157 --------------------------------------------------------------------- Rotational constants (GHZ): 27.0885343 4.6172402 4.1519346 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.50975 -10.60815 -10.47470 -10.39400 -1.45016 Alpha occ. eigenvalues -- -1.07893 -0.91131 -0.82277 -0.77352 -0.77203 Alpha occ. eigenvalues -- -0.74408 -0.69336 -0.63421 -0.60611 -0.59707 Alpha virt. eigenvalues -- -0.30232 -0.30045 -0.19739 -0.13064 -0.12892 Alpha virt. eigenvalues -- -0.12512 -0.10006 -0.08360 -0.07204 -0.06953 Alpha virt. eigenvalues -- -0.06532 -0.06208 -0.04612 -0.03197 -0.02822 Alpha virt. eigenvalues -- 0.00041 0.02038 0.02902 0.03812 0.07868 Alpha virt. eigenvalues -- 0.08429 0.10197 0.11881 0.12543 0.13981 Alpha virt. eigenvalues -- 0.19022 0.21418 0.21620 0.25978 0.27229 Alpha virt. eigenvalues -- 0.29703 0.31444 0.33819 0.34564 0.38410 Alpha virt. eigenvalues -- 0.39672 0.39957 0.40242 0.41702 0.46340 Alpha virt. eigenvalues -- 0.49421 0.50904 0.53020 0.55102 0.62604 Alpha virt. eigenvalues -- 0.62990 0.67438 0.69450 0.78436 0.81479 Alpha virt. eigenvalues -- 0.84225 0.84568 0.86730 0.92590 0.95901 Alpha virt. eigenvalues -- 0.98529 1.00071 1.04313 1.12194 1.15495 Alpha virt. eigenvalues -- 1.25057 1.31560 1.32088 1.43198 1.45614 Alpha virt. eigenvalues -- 1.50696 1.53492 1.61472 1.70097 1.79184 Alpha virt. eigenvalues -- 1.87524 1.89341 1.92424 1.95914 1.99335 Alpha virt. eigenvalues -- 2.05325 2.09371 2.14381 2.15533 2.18822 Alpha virt. eigenvalues -- 2.22361 2.31991 2.39813 2.45657 2.50011 Alpha virt. eigenvalues -- 2.53448 2.57079 2.60332 2.60415 2.77869 Alpha virt. eigenvalues -- 2.89444 2.91813 2.94279 2.96231 3.02642 Alpha virt. eigenvalues -- 3.06135 3.10420 3.18535 3.19069 3.20800 Alpha virt. eigenvalues -- 3.25009 3.26153 3.29675 3.32125 3.42194 Alpha virt. eigenvalues -- 3.51635 3.95472 4.01297 4.01326 4.08712 Alpha virt. eigenvalues -- 4.16805 4.77296 4.78682 5.74785 6.41291 Alpha virt. eigenvalues -- 6.41779 6.81113 6.82851 6.92603 23.61111 Alpha virt. eigenvalues -- 23.74580 23.94067 49.72374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278943 0.169697 -0.049353 -0.011488 -0.011488 -0.069265 2 C 0.169697 5.009790 0.401873 0.410830 0.410830 0.026164 3 H -0.049353 0.401873 0.470451 -0.016461 -0.016461 0.025070 4 H -0.011488 0.410830 -0.016461 0.481108 -0.024043 -0.023579 5 H -0.011488 0.410830 -0.016461 -0.024043 0.481108 -0.023579 6 C -0.069265 0.026164 0.025070 -0.023579 -0.023579 5.345654 7 O 0.112653 0.000530 -0.000454 0.001472 0.001472 0.216876 8 H 0.419576 -0.025468 -0.002908 0.004000 -0.004809 -0.047548 9 H 0.419576 -0.025468 -0.002908 -0.004809 0.004000 -0.047548 7 8 9 1 C 0.112653 0.419576 0.419576 2 C 0.000530 -0.025468 -0.025468 3 H -0.000454 -0.002908 -0.002908 4 H 0.001472 0.004000 -0.004809 5 H 0.001472 -0.004809 0.004000 6 C 0.216876 -0.047548 -0.047548 7 O 7.660931 -0.000769 -0.000769 8 H -0.000769 0.443590 -0.023026 9 H -0.000769 -0.023026 0.443590 Mulliken charges: 1 1 C -0.258853 2 C -0.378777 3 H 0.191151 4 H 0.182970 5 H 0.182970 6 C 0.597754 7 O 0.008060 8 H 0.237362 9 H 0.237362 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215872 2 C 0.178314 6 C 0.597754 7 O 0.008060 Electronic spatial extent (au): = 301.4165 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5921 Y= -0.6302 Z= 0.0000 Tot= 1.7122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5550 YY= -15.4739 ZZ= -19.9156 XY= -0.3617 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5735 YY= 2.5076 ZZ= -1.9341 XY= -0.3617 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9087 YYY= -0.5898 ZZZ= 0.0000 XYY= -0.2414 XXY= 0.4180 XXZ= -0.0000 XZZ= 0.6004 YZZ= 1.6262 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.8877 YYYY= -231.3718 ZZZZ= -29.0738 XXXY= 11.5250 XXXZ= -0.0000 YYYX= 10.6695 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.1020 XXZZ= -11.7518 YYZZ= -46.9710 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.3135 N-N= 1.100226990152D+02 E-N=-6.606994000133D+02 KE= 1.915338078157D+02 Symmetry A' KE= 1.831612633563D+02 Symmetry A" KE= 8.372544459407D+00 B after Tr= -0.065064 -0.000000 -0.046292 Rot= 0.999951 0.000000 -0.009941 0.000000 Ang= -1.14 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 O,6,B6,2,A5,1,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.55787057 B2=1.08915806 B3=1.08822254 B4=1.08822254 B5=1.43044994 B6=1.11551431 B7=1.09948747 B8=1.09948747 A1=106.32358096 A2=111.07053246 A3=111.07053246 A4=111.75916217 A5=142.4122536 A6=112.58794964 A7=112.58794964 D1=118.50735224 D2=-118.50735224 D3=180. D4=180. D5=61.03373127 D6=-61.03373127 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C3H5O1(1+)\ESSELMAN\24- May-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H5O(+1) propynylium\\1, 1\C,-0.0398803692,0.,0.006451147\C,-0.0314205849,0.,1.5642987501\H,1.0 154801195,0.,1.864738767\H,-0.5139401959,0.8923435642,1.9581592436\H,- 0.5139401959,-0.8923435642,1.9581592436\C,-1.371271155,0.,-0.516602961 2\O,-2.4219171048,0.,-0.8914566237\H,0.4494492614,-0.8881570787,-0.418 5267477\H,0.4494492614,0.8881570787,-0.4185267477\\Version=ES64L-G16Re vC.01\State=1-A'\HF=-192.3076336\RMSD=3.587e-09\RMSF=4.008e-05\Dipole= 0.6484224,0.,-0.1826176\Quadrupole=0.6750438,-1.437959,0.7629152,0.,1. 1756705,0.\PG=CS [SG(C3H1O1),X(H4)]\\@ The archive entry for this job was punched. Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 1 minutes 53.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 54.2 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 22:00:06 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262332/Gau-90990.chk" --------------------- C3H5O(+1) propynylium --------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0398803692,0.,0.006451147 C,0,-0.0314205849,0.,1.5642987501 H,0,1.0154801195,0.,1.864738767 H,0,-0.5139401959,0.8923435642,1.9581592436 H,0,-0.5139401959,-0.8923435642,1.9581592436 C,0,-1.371271155,0.,-0.5166029612 O,0,-2.4219171048,0.,-0.8914566237 H,0,0.4494492614,-0.8881570787,-0.4185267477 H,0,0.4494492614,0.8881570787,-0.4185267477 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5579 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4304 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0882 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0882 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1155 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.7592 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 112.5879 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 112.5879 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 105.8367 calculate D2E/DX2 analytically ! ! A5 A(6,1,9) 105.8367 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.7615 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.3236 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.0705 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.0705 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 109.0481 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 109.0481 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 110.1698 calculate D2E/DX2 analytically ! ! A13 L(1,6,7,4,-1) 178.3426 calculate D2E/DX2 analytically ! ! A14 L(1,6,7,4,-2) 180.9204 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -61.4926 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 61.4926 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 61.0337 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,4) 179.5411 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -57.4736 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) -61.0337 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,4) 57.4736 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,5) -179.5411 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039880 0.000000 0.006451 2 6 0 -0.031421 0.000000 1.564299 3 1 0 1.015480 0.000000 1.864739 4 1 0 -0.513940 0.892344 1.958159 5 1 0 -0.513940 -0.892344 1.958159 6 6 0 -1.371271 0.000000 -0.516603 7 8 0 -2.421917 0.000000 -0.891457 8 1 0 0.449449 -0.888157 -0.418527 9 1 0 0.449449 0.888157 -0.418527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557871 0.000000 3 H 2.137058 1.089158 0.000000 4 H 2.197766 1.088223 1.773170 0.000000 5 H 2.197766 1.088223 1.773170 1.784687 0.000000 6 C 1.430450 2.474945 3.371553 2.766901 2.766901 7 O 2.545651 3.427128 4.405941 3.543581 3.543581 8 H 1.099487 2.225232 2.514461 3.122009 2.564522 9 H 1.099487 2.225232 2.514461 2.564522 3.122009 6 7 8 9 6 C 0.000000 7 O 1.115514 0.000000 8 H 2.028168 3.042570 0.000000 9 H 2.028168 3.042570 1.776314 0.000000 Stoichiometry C3H5O(1+) Framework group CS[SG(C3HO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741604 -0.405732 0.000000 2 6 0 -0.196231 -1.649688 0.000000 3 1 0 0.454118 -2.523365 0.000000 4 1 0 -0.818746 -1.670329 0.892344 5 1 0 -0.818746 -1.670329 -0.892344 6 6 0 -0.000000 0.817465 0.000000 7 8 0 -0.608208 1.752588 0.000000 8 1 0 1.388402 -0.364475 -0.888157 9 1 0 1.388402 -0.364475 0.888157 --------------------------------------------------------------------- Rotational constants (GHZ): 27.0885343 4.6172402 4.1519346 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 110.0226990152 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 5.67D-05 NBF= 93 45 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 93 45 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262332/Gau-90990.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=69395109. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -192.307633567 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 138 NOA= 15 NOB= 15 NVA= 123 NVB= 123 **** Warning!!: The largest alpha MO coefficient is 0.51948015D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=69399238. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.69D-15 4.17D-09 XBig12= 3.17D+01 3.56D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.69D-15 4.17D-09 XBig12= 4.91D+00 8.45D-01. 24 vectors produced by pass 2 Test12= 7.69D-15 4.17D-09 XBig12= 9.20D-02 5.63D-02. 24 vectors produced by pass 3 Test12= 7.69D-15 4.17D-09 XBig12= 1.97D-04 2.54D-03. 24 vectors produced by pass 4 Test12= 7.69D-15 4.17D-09 XBig12= 4.17D-07 9.39D-05. 15 vectors produced by pass 5 Test12= 7.69D-15 4.17D-09 XBig12= 4.84D-10 3.27D-06. 3 vectors produced by pass 6 Test12= 7.69D-15 4.17D-09 XBig12= 4.16D-13 1.12D-07. 1 vectors produced by pass 7 Test12= 7.69D-15 4.17D-09 XBig12= 4.16D-16 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 139 with 24 vectors. Isotropic polarizability for W= 0.000000 33.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.50975 -10.60815 -10.47470 -10.39400 -1.45016 Alpha occ. eigenvalues -- -1.07893 -0.91131 -0.82277 -0.77352 -0.77203 Alpha occ. eigenvalues -- -0.74408 -0.69336 -0.63421 -0.60611 -0.59707 Alpha virt. eigenvalues -- -0.30232 -0.30045 -0.19739 -0.13064 -0.12892 Alpha virt. eigenvalues -- -0.12512 -0.10006 -0.08360 -0.07204 -0.06953 Alpha virt. eigenvalues -- -0.06532 -0.06208 -0.04612 -0.03197 -0.02822 Alpha virt. eigenvalues -- 0.00041 0.02038 0.02902 0.03812 0.07868 Alpha virt. eigenvalues -- 0.08429 0.10197 0.11881 0.12543 0.13981 Alpha virt. eigenvalues -- 0.19022 0.21418 0.21620 0.25978 0.27229 Alpha virt. eigenvalues -- 0.29703 0.31444 0.33819 0.34564 0.38410 Alpha virt. eigenvalues -- 0.39672 0.39957 0.40242 0.41702 0.46340 Alpha virt. eigenvalues -- 0.49421 0.50904 0.53020 0.55102 0.62604 Alpha virt. eigenvalues -- 0.62990 0.67438 0.69450 0.78436 0.81479 Alpha virt. eigenvalues -- 0.84225 0.84568 0.86730 0.92590 0.95901 Alpha virt. eigenvalues -- 0.98529 1.00071 1.04313 1.12194 1.15495 Alpha virt. eigenvalues -- 1.25057 1.31560 1.32088 1.43198 1.45614 Alpha virt. eigenvalues -- 1.50696 1.53492 1.61472 1.70097 1.79184 Alpha virt. eigenvalues -- 1.87524 1.89341 1.92424 1.95914 1.99335 Alpha virt. eigenvalues -- 2.05325 2.09371 2.14381 2.15533 2.18822 Alpha virt. eigenvalues -- 2.22361 2.31991 2.39813 2.45657 2.50011 Alpha virt. eigenvalues -- 2.53448 2.57079 2.60332 2.60415 2.77869 Alpha virt. eigenvalues -- 2.89444 2.91813 2.94279 2.96231 3.02642 Alpha virt. eigenvalues -- 3.06135 3.10420 3.18535 3.19069 3.20800 Alpha virt. eigenvalues -- 3.25009 3.26153 3.29675 3.32125 3.42194 Alpha virt. eigenvalues -- 3.51635 3.95472 4.01297 4.01326 4.08712 Alpha virt. eigenvalues -- 4.16805 4.77296 4.78682 5.74785 6.41291 Alpha virt. eigenvalues -- 6.41779 6.81113 6.82851 6.92603 23.61111 Alpha virt. eigenvalues -- 23.74580 23.94067 49.72374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278942 0.169697 -0.049353 -0.011488 -0.011488 -0.069265 2 C 0.169697 5.009790 0.401873 0.410830 0.410830 0.026164 3 H -0.049353 0.401873 0.470451 -0.016461 -0.016461 0.025070 4 H -0.011488 0.410830 -0.016461 0.481108 -0.024043 -0.023579 5 H -0.011488 0.410830 -0.016461 -0.024043 0.481108 -0.023579 6 C -0.069265 0.026164 0.025070 -0.023579 -0.023579 5.345654 7 O 0.112653 0.000530 -0.000454 0.001472 0.001472 0.216876 8 H 0.419576 -0.025468 -0.002908 0.004000 -0.004809 -0.047548 9 H 0.419576 -0.025468 -0.002908 -0.004809 0.004000 -0.047548 7 8 9 1 C 0.112653 0.419576 0.419576 2 C 0.000530 -0.025468 -0.025468 3 H -0.000454 -0.002908 -0.002908 4 H 0.001472 0.004000 -0.004809 5 H 0.001472 -0.004809 0.004000 6 C 0.216876 -0.047548 -0.047548 7 O 7.660931 -0.000769 -0.000769 8 H -0.000769 0.443590 -0.023026 9 H -0.000769 -0.023026 0.443590 Mulliken charges: 1 1 C -0.258852 2 C -0.378777 3 H 0.191151 4 H 0.182970 5 H 0.182970 6 C 0.597754 7 O 0.008059 8 H 0.237362 9 H 0.237362 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215872 2 C 0.178314 6 C 0.597754 7 O 0.008059 APT charges: 1 1 C -0.198394 2 C 0.122210 3 H 0.068596 4 H 0.050283 5 H 0.050283 6 C 0.894324 7 O -0.267199 8 H 0.139949 9 H 0.139949 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.081504 2 C 0.291371 6 C 0.894324 7 O -0.267199 Electronic spatial extent (au): = 301.4165 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5921 Y= -0.6302 Z= 0.0000 Tot= 1.7122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5550 YY= -15.4739 ZZ= -19.9156 XY= -0.3617 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5735 YY= 2.5076 ZZ= -1.9341 XY= -0.3617 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9087 YYY= -0.5898 ZZZ= 0.0000 XYY= -0.2414 XXY= 0.4180 XXZ= -0.0000 XZZ= 0.6004 YZZ= 1.6262 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.8877 YYYY= -231.3718 ZZZZ= -29.0738 XXXY= 11.5250 XXXZ= -0.0000 YYYX= 10.6694 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -51.1020 XXZZ= -11.7518 YYZZ= -46.9710 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 5.3135 N-N= 1.100226990152D+02 E-N=-6.606993970497D+02 KE= 1.915338067659D+02 Symmetry A' KE= 1.831612626362D+02 Symmetry A" KE= 8.372544129724D+00 Exact polarizability: 30.703 -4.133 43.071 0.000 0.000 26.125 Approx polarizability: 45.770 -11.357 62.800 -0.000 -0.000 37.399 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0012 0.0006 0.0007 3.1541 3.6962 7.2929 Low frequencies --- 188.6954 191.7854 419.3938 Diagonal vibrational polarizability: 3.6459916 2.2870390 1.9014896 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 188.6951 191.7854 419.3938 Red. masses -- 1.1298 4.0857 2.4759 Frc consts -- 0.0237 0.0885 0.2566 IR Inten -- 0.7414 3.0438 2.2254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.21 -0.01 -0.00 -0.00 0.00 -0.02 2 6 -0.00 0.00 0.02 0.15 -0.27 0.00 0.00 -0.00 -0.02 3 1 -0.00 0.00 0.62 0.42 -0.06 0.00 0.00 -0.00 0.14 4 1 -0.38 0.31 -0.24 0.16 -0.46 0.00 -0.13 0.06 -0.11 5 1 0.38 -0.31 -0.24 0.16 -0.46 -0.00 0.13 -0.06 -0.11 6 6 0.00 -0.00 -0.04 -0.18 0.02 -0.00 0.00 0.00 0.32 7 8 -0.00 -0.00 0.06 0.15 0.24 0.00 -0.00 -0.00 -0.15 8 1 -0.00 -0.04 -0.06 -0.20 0.10 0.01 -0.45 0.26 -0.36 9 1 0.00 0.04 -0.06 -0.20 0.10 -0.01 0.45 -0.26 -0.36 4 5 6 A' A" A' Frequencies -- 599.1754 770.7228 827.9757 Red. masses -- 5.6007 1.2969 3.3581 Frc consts -- 1.1847 0.4539 1.3564 IR Inten -- 4.3546 14.9268 6.8622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.00 -0.00 0.00 -0.12 0.30 -0.14 -0.00 2 6 -0.08 -0.23 -0.00 0.00 0.00 -0.02 -0.02 -0.16 -0.00 3 1 0.25 0.01 -0.00 0.00 0.00 0.18 -0.53 -0.54 0.00 4 1 -0.04 -0.41 0.02 0.23 0.28 0.16 -0.08 0.21 -0.03 5 1 -0.04 -0.41 -0.02 -0.23 -0.28 0.16 -0.08 0.21 0.03 6 6 0.40 0.37 0.00 0.00 -0.00 0.10 -0.14 0.09 0.00 7 8 -0.19 0.01 -0.00 0.00 -0.00 -0.03 -0.09 0.18 -0.00 8 1 -0.01 -0.31 0.04 0.45 0.25 0.22 0.25 -0.03 -0.02 9 1 -0.01 -0.31 -0.04 -0.45 -0.25 0.22 0.25 -0.03 0.02 7 8 9 A' A' A" Frequencies -- 923.8873 1069.9363 1102.1586 Red. masses -- 3.9309 1.5340 1.5035 Frc consts -- 1.9769 1.0347 1.0761 IR Inten -- 14.3430 14.4724 0.5433 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.37 -0.00 0.15 0.02 0.00 -0.00 -0.00 0.15 2 6 -0.19 -0.25 0.00 -0.12 0.04 -0.00 0.00 -0.00 -0.11 3 1 -0.13 -0.20 -0.00 0.45 0.46 0.00 -0.00 -0.00 0.27 4 1 -0.18 -0.09 0.01 0.02 -0.41 0.08 0.33 0.36 0.13 5 1 -0.18 -0.09 -0.01 0.02 -0.41 -0.08 -0.33 -0.36 0.13 6 6 0.03 -0.07 0.00 -0.07 -0.03 -0.00 0.00 0.00 -0.10 7 8 0.06 -0.08 -0.00 0.00 0.03 -0.00 0.00 -0.00 0.02 8 1 0.09 0.54 -0.01 0.05 -0.29 -0.07 -0.29 0.31 -0.07 9 1 0.09 0.54 0.01 0.05 -0.29 0.07 0.29 -0.31 -0.07 10 11 12 A" A' A' Frequencies -- 1255.2062 1272.9327 1406.5471 Red. masses -- 1.1598 1.2990 1.0991 Frc consts -- 1.0766 1.2402 1.2811 IR Inten -- 0.6330 16.4872 23.5113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 -0.14 -0.00 -0.07 0.05 0.00 2 6 0.00 -0.00 0.09 -0.06 0.05 0.00 0.02 0.01 -0.00 3 1 -0.00 -0.00 -0.17 0.07 0.14 -0.00 -0.06 -0.05 0.00 4 1 -0.21 -0.17 -0.06 0.03 -0.23 0.06 -0.06 -0.05 -0.05 5 1 0.21 0.17 -0.06 0.03 -0.23 -0.06 -0.06 -0.05 0.05 6 6 0.00 0.00 -0.07 0.02 0.02 -0.00 -0.02 -0.02 -0.00 7 8 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.63 0.01 0.22 0.59 0.16 0.52 -0.22 0.41 9 1 -0.02 -0.63 0.01 0.22 0.59 -0.16 0.52 -0.22 -0.41 13 14 15 A' A" A' Frequencies -- 1424.4475 1487.9503 1495.0144 Red. masses -- 1.1531 1.0361 1.0460 Frc consts -- 1.3785 1.3516 1.3775 IR Inten -- 5.1836 16.6885 13.9801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.00 0.00 -0.00 -0.01 -0.02 0.03 -0.00 2 6 -0.06 -0.09 -0.00 0.00 -0.00 -0.05 -0.04 0.02 -0.00 3 1 0.48 0.33 0.00 0.00 0.00 0.69 -0.33 -0.21 0.00 4 1 0.18 0.50 0.17 0.13 -0.48 0.05 0.52 -0.10 0.38 5 1 0.18 0.50 -0.17 -0.13 0.48 0.05 0.52 -0.10 -0.38 6 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 7 8 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 0.09 0.01 0.08 0.02 0.04 -0.00 0.00 -0.06 0.02 9 1 0.09 0.01 -0.08 -0.02 -0.04 -0.00 0.00 -0.06 -0.02 16 17 18 A' A' A" Frequencies -- 2338.6597 3003.8870 3042.0473 Red. masses -- 12.8455 1.0577 1.1015 Frc consts -- 41.3938 5.6229 6.0057 IR Inten -- 272.4636 43.8032 33.7299 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.00 0.07 0.00 -0.00 -0.00 -0.00 -0.09 2 6 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 3 1 0.04 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 4 1 -0.01 0.04 0.02 0.02 -0.00 -0.03 0.03 -0.00 -0.04 5 1 -0.01 0.04 -0.02 0.02 -0.00 0.03 -0.03 0.00 -0.04 6 6 -0.44 0.68 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 7 8 0.30 -0.46 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 8 1 -0.01 -0.06 0.10 -0.41 -0.00 0.58 -0.42 -0.01 0.56 9 1 -0.01 -0.06 -0.10 -0.41 -0.00 -0.58 0.42 0.01 0.56 19 20 21 A' A' A" Frequencies -- 3065.7102 3149.5653 3157.1562 Red. masses -- 1.0319 1.1056 1.1079 Frc consts -- 5.7141 6.4618 6.5064 IR Inten -- 0.5286 5.2716 0.2347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 2 6 -0.02 -0.04 -0.00 0.08 -0.05 -0.00 -0.00 0.00 -0.10 3 1 -0.36 0.47 0.00 -0.48 0.64 -0.00 0.00 -0.00 -0.02 4 1 0.32 0.00 -0.47 -0.23 -0.01 0.35 -0.41 -0.00 0.57 5 1 0.32 0.00 0.47 -0.23 -0.01 -0.35 0.41 0.00 0.57 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 0.01 0.00 -0.02 -0.02 -0.00 0.02 -0.03 -0.01 0.03 9 1 0.01 0.00 0.02 -0.02 -0.00 -0.02 0.03 0.01 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 57.03404 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 66.623804 390.870115 434.674765 X -0.179265 0.983801 0.000000 Y 0.983801 0.179265 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.30004 0.22159 0.19926 Rotational constants (GHZ): 27.08853 4.61724 4.15193 Zero-point vibrational energy 192556.0 (Joules/Mol) 46.02200 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.49 275.94 603.41 862.08 1108.90 (Kelvin) 1191.27 1329.27 1539.40 1585.76 1805.96 1831.47 2023.71 2049.46 2140.83 2150.99 3364.81 4321.92 4376.83 4410.87 4531.52 4542.44 Zero-point correction= 0.073341 (Hartree/Particle) Thermal correction to Energy= 0.078087 Thermal correction to Enthalpy= 0.079032 Thermal correction to Gibbs Free Energy= 0.046447 Sum of electronic and zero-point Energies= -192.234293 Sum of electronic and thermal Energies= -192.229546 Sum of electronic and thermal Enthalpies= -192.228602 Sum of electronic and thermal Free Energies= -192.261187 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.001 15.181 68.581 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.044 Rotational 0.889 2.981 23.941 Vibrational 47.223 9.220 6.596 Vibration 1 0.633 1.855 2.241 Vibration 2 0.634 1.851 2.211 Vibration 3 0.782 1.428 0.894 Vibration 4 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.432590D-21 -21.363923 -49.192251 Total V=0 0.234658D+13 12.370436 28.483981 Vib (Bot) 0.670908D-33 -33.173337 -76.384431 Vib (Bot) 1 0.106115D+01 0.025779 0.059358 Vib (Bot) 2 0.104288D+01 0.018235 0.041988 Vib (Bot) 3 0.418868D+00 -0.377923 -0.870201 Vib (Bot) 4 0.249420D+00 -0.603069 -1.388619 Vib (V=0) 0.363933D+01 0.561022 1.291801 Vib (V=0) 1 0.167305D+01 0.223509 0.514649 Vib (V=0) 2 0.165655D+01 0.219204 0.504736 Vib (V=0) 3 0.115227D+01 0.061552 0.141730 Vib (V=0) 4 0.105876D+01 0.024797 0.057096 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.169299D+08 7.228655 16.644593 Rotational 0.380854D+05 4.580759 10.547587 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023113 0.000000000 -0.000092391 2 6 0.000084148 0.000000000 0.000115383 3 1 -0.000014331 0.000000000 -0.000044800 4 1 -0.000025670 -0.000014594 -0.000003541 5 1 -0.000025670 0.000014594 -0.000003541 6 6 -0.000038454 -0.000000000 -0.000045592 7 8 0.000053458 -0.000000000 0.000019174 8 1 -0.000028297 -0.000000995 0.000027653 9 1 -0.000028297 0.000000995 0.000027653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115383 RMS 0.000040075 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063678 RMS 0.000026466 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00176 0.03738 0.04371 0.04486 0.04643 Eigenvalues --- 0.06973 0.08452 0.10125 0.12405 0.12768 Eigenvalues --- 0.14378 0.17559 0.17932 0.26388 0.30124 Eigenvalues --- 0.32233 0.33930 0.34317 0.34408 0.35077 Eigenvalues --- 1.35916 Angle between quadratic step and forces= 32.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038501 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.92D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94395 0.00006 0.00000 0.00039 0.00039 2.94434 R2 2.70316 -0.00000 0.00000 -0.00006 -0.00006 2.70310 R3 2.07773 -0.00002 0.00000 -0.00008 -0.00008 2.07765 R4 2.07773 -0.00002 0.00000 -0.00008 -0.00008 2.07765 R5 2.05821 -0.00003 0.00000 -0.00011 -0.00011 2.05810 R6 2.05644 -0.00000 0.00000 -0.00001 -0.00001 2.05643 R7 2.05644 -0.00000 0.00000 -0.00001 -0.00001 2.05643 R8 2.10802 -0.00006 0.00000 -0.00004 -0.00004 2.10798 A1 1.95057 0.00006 0.00000 0.00043 0.00043 1.95099 A2 1.96503 -0.00003 0.00000 -0.00032 -0.00032 1.96471 A3 1.96503 -0.00003 0.00000 -0.00032 -0.00032 1.96471 A4 1.84720 -0.00002 0.00000 -0.00011 -0.00011 1.84709 A5 1.84720 -0.00002 0.00000 -0.00011 -0.00011 1.84709 A6 1.88079 0.00004 0.00000 0.00044 0.00044 1.88123 A7 1.85570 -0.00005 0.00000 -0.00038 -0.00038 1.85532 A8 1.93855 0.00000 0.00000 -0.00008 -0.00008 1.93847 A9 1.93855 0.00000 0.00000 -0.00008 -0.00008 1.93847 A10 1.90325 0.00003 0.00000 0.00038 0.00038 1.90363 A11 1.90325 0.00003 0.00000 0.00038 0.00038 1.90363 A12 1.92283 -0.00001 0.00000 -0.00021 -0.00021 1.92262 A13 3.11267 0.00000 0.00000 0.00015 0.00015 3.11282 A14 3.15766 -0.00000 0.00000 -0.00008 -0.00008 3.15757 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07325 0.00001 0.00000 0.00019 0.00019 -1.07306 D3 1.07325 -0.00001 0.00000 -0.00019 -0.00019 1.07306 D4 1.06524 0.00000 0.00000 0.00005 0.00005 1.06529 D5 3.13358 0.00001 0.00000 0.00024 0.00024 3.13382 D6 -1.00310 -0.00001 0.00000 -0.00014 -0.00013 -1.00324 D7 -1.06524 -0.00000 0.00000 -0.00005 -0.00005 -1.06529 D8 1.00310 0.00001 0.00000 0.00014 0.00013 1.00324 D9 -3.13358 -0.00001 0.00000 -0.00024 -0.00024 -3.13382 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001161 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-7.672079D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5579 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4304 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0995 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0882 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1155 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 111.7592 -DE/DX = 0.0001 ! ! A2 A(2,1,8) 112.5879 -DE/DX = 0.0 ! ! A3 A(2,1,9) 112.5879 -DE/DX = 0.0 ! ! A4 A(6,1,8) 105.8367 -DE/DX = 0.0 ! ! A5 A(6,1,9) 105.8367 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.7615 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.3236 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0705 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0705 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0481 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.0481 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.1698 -DE/DX = 0.0 ! ! A13 L(1,6,7,4,-1) 178.3426 -DE/DX = 0.0 ! ! A14 L(1,6,7,4,-2) 180.9204 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -61.4926 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.4926 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 61.0337 -DE/DX = 0.0 ! ! D5 D(8,1,2,4) 179.5411 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -57.4736 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -61.0337 -DE/DX = 0.0 ! ! D8 D(9,1,2,4) 57.4736 -DE/DX = 0.0 ! ! D9 D(9,1,2,5) -179.5411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.673648D+00 0.171224D+01 0.571143D+01 x 0.648423D+00 0.164813D+01 0.549756D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.182618D+00 -0.464168D+00 -0.154830D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.332998D+02 0.493453D+01 0.549040D+01 aniso 0.167869D+02 0.248756D+01 0.276778D+01 xx 0.392356D+02 0.581412D+01 0.646908D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.261253D+02 0.387137D+01 0.430748D+01 zx 0.705778D+01 0.104585D+01 0.116367D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.345386D+02 0.511809D+01 0.569464D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00869557 -0.00000000 -0.07584579 6 2.82930791 -0.00000000 -0.85851447 1 3.91210570 -0.00000000 0.89185098 1 3.29854028 -1.68628495 -1.93796808 1 3.29854028 1.68628495 -1.93796808 6 -1.64215956 -0.00000000 -2.22964752 8 -2.86223175 -0.00000000 -3.94870469 1 -0.53104074 1.67837363 1.03193588 1 -0.53104074 -1.67837363 1.03193588 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.673648D+00 0.171224D+01 0.571143D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.673648D+00 0.171224D+01 0.571143D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.332998D+02 0.493453D+01 0.549040D+01 aniso 0.167869D+02 0.248756D+01 0.276778D+01 xx 0.385670D+02 0.571504D+01 0.635884D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.261253D+02 0.387137D+01 0.430748D+01 zx 0.724608D+01 0.107376D+01 0.119472D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.352072D+02 0.521716D+01 0.580488D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C3H5O1(1+)\ESSELMAN\24- May-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C3H5O(+1) propynylium\\1,1\C,-0.0398803692,0.,0.00645 1147\C,-0.0314205849,0.,1.5642987501\H,1.0154801195,0.,1.864738767\H,- 0.5139401959,0.8923435642,1.9581592436\H,-0.5139401959,-0.8923435642,1 .9581592436\C,-1.371271155,0.,-0.5166029612\O,-2.4219171048,0.,-0.8914 566237\H,0.4494492614,-0.8881570787,-0.4185267477\H,0.4494492614,0.888 1570787,-0.4185267477\\Version=ES64L-G16RevC.01\State=1-A'\HF=-192.307 6336\RMSD=1.835e-09\RMSF=4.007e-05\ZeroPoint=0.0733407\Thermal=0.07808 73\ETot=-192.2295462\HTot=-192.2286021\GTot=-192.261187\Dipole=0.64842 3,0.,-0.1826177\DipoleDeriv=-0.3432068,0.,-0.0927039,0.,-0.0379606,0., -0.1270819,0.,-0.2140138,-0.0871591,0.,-0.109969,0.,0.0565286,0.,0.180 0866,0.,0.3972601,0.0651933,0.,0.0407736,0.,0.1227558,0.,-0.0222345,0. ,0.0178397,0.0816712,0.0501414,0.008336,0.0458836,0.0319715,-0.0056251 ,-0.0189859,0.015014,0.0372051,0.0816712,-0.0501414,0.008336,-0.045883 6,0.0319715,0.0056251,-0.0189859,-0.015014,0.0372051,1.549402,0.,0.587 6111,0.,0.504711,0.,0.3565263,0.,0.6288586,-0.6686,0.,-0.3784046,0.,-0 .0258963,0.,-0.2008926,0.,-0.1070998,0.1605141,-0.026545,-0.0319896,-0 .0735972,0.1579593,-0.0399763,-0.074216,-0.0049618,0.1013725,0.1605141 ,0.026545,-0.0319896,0.0735972,0.1579593,0.0399763,-0.074216,0.0049618 ,0.1013725\Polar=39.2356169,0.,26.1253035,7.0577768,0.,34.538569\Quadr upole=0.6750448,-1.4379585,0.7629136,0.,1.1756694,0.\PG=CS [SG(C3H1O1) ,X(H4)]\NImag=0\\0.44807607,0.,0.53088438,-0.03689804,0.,0.38451795,-0 .05965092,0.,0.00264217,0.57823055,0.,-0.07016970,0.,0.,0.59213642,0.0 2568664,0.,-0.12468604,-0.01648643,0.,0.39490145,0.00067712,0.,0.00076 336,-0.30409910,0.,-0.07230880,0.32292932,0.,0.00028843,0.,0.,-0.04672 704,0.,0.,0.04460621,-0.03087752,0.,-0.01900586,-0.06800838,0.,-0.0614 3830,0.07624282,0.,0.07459227,-0.00068385,-0.00345145,-0.00310073,-0.1 0389866,0.10177081,0.04479339,-0.01119246,0.02543122,0.01177892,0.1060 1870,-0.00323962,0.00383796,0.00168495,0.10205080,-0.23756771,-0.07992 679,-0.00096136,0.00115637,0.00140438,-0.11030839,0.24921283,0.0112315 7,-0.02433774,-0.01736009,0.04221213,-0.07573272,-0.07922765,-0.003083 33,0.00819157,0.00408316,-0.04573042,0.08513339,0.09102733,-0.00068385 ,0.00345145,-0.00310073,-0.10389866,-0.10177081,0.04479339,-0.01119246 ,-0.02543122,0.01177892,0.00746926,0.01240320,-0.00696025,0.10601870,0 .00323962,0.00383796,-0.00168495,-0.10205080,-0.23756771,0.07992679,0. 00096136,0.00115637,-0.00140438,-0.01240320,-0.01820888,0.00910349,0.1 1030839,0.24921283,0.01123157,0.02433774,-0.01736009,0.04221213,0.0757 3272,-0.07922765,-0.00308333,-0.00819157,0.00408316,-0.00696025,-0.009 10349,0.00561098,-0.04573042,-0.08513339,0.09102733,-0.17236955,0.,-0. 02385651,-0.00523002,0.,-0.04162457,-0.00069240,0.,0.00355414,0.002167 18,0.00051553,0.00454184,0.00216718,-0.00051553,0.00454184,1.41175731, 0.,-0.08236283,0.,0.,-0.00487520,0.,0.,-0.00079340,0.,-0.00178550,0.00 024614,-0.00316230,0.00178550,0.00024614,0.00316230,0.,0.14352751,-0.0 3589775,0.,-0.08477205,-0.03886962,0.,-0.02535335,0.00268617,0.,-0.007 90208,-0.00044472,-0.00048470,0.00048507,-0.00044472,0.00048470,0.0004 8507,0.45544714,0.,0.30927879,-0.02905014,0.,-0.02006415,-0.00632702,0 .,0.01445345,0.00260641,0.,-0.00363643,-0.00022182,-0.00034011,-0.0013 0496,-0.00022182,0.00034011,-0.00130496,-1.17790083,0.,-0.40415065,1.2 0626672,0.,0.03090186,0.,0.,0.00102999,0.,0.,0.00014128,0.,0.00045387, -0.00009002,0.00044241,-0.00045387,-0.00009002,-0.00044241,0.,-0.05529 995,0.,0.,0.02601158,-0.02406730,0.,0.02106613,0.00733105,0.,0.0041378 6,-0.00057475,0.,0.00143153,0.00016092,-0.00005436,-0.00050928,0.00016 092,0.00005436,-0.00050928,-0.39979690,0.,-0.19956227,0.42283034,0.,0. 17756829,-0.09315744,0.09337950,0.04180731,0.00243692,-0.00294011,0.00 034647,0.00048179,-0.00055990,-0.00041623,0.00051955,0.00007256,-0.001 16351,-0.00017791,0.00019261,0.00025693,-0.02994943,0.03245000,0.01083 707,0.00242425,-0.00554684,-0.00302214,0.10860571,0.09185190,-0.208609 03,-0.07948594,-0.00061348,0.00187048,0.00007988,-0.00030830,0.0000858 9,-0.00003133,-0.00010137,0.00080393,0.00054072,-0.00039401,0.00060938 ,0.00017883,0.00769096,-0.00034421,0.00640097,-0.00473300,-0.00130236, -0.00380671,-0.10522026,0.22598077,0.03979542,-0.08008022,-0.07119997, 0.01448348,-0.02450749,-0.01455316,-0.00032107,-0.00010574,0.00207807, -0.00098380,0.00170504,-0.00546645,0.00048668,0.00035843,0.00135694,-0 .00140350,0.01554602,0.00367041,-0.00341132,-0.00417291,-0.00181149,-0 .04341445,0.08369021,0.08317925,-0.09315744,-0.09337950,0.04180731,0.0 0243692,0.00294011,0.00034647,0.00048179,0.00055990,-0.00041623,-0.000 17791,-0.00019261,0.00025693,0.00051955,-0.00007256,-0.00116351,-0.029 94943,-0.03245000,0.01083707,0.00242425,0.00554684,-0.00302214,0.00881 656,0.01182756,-0.00523145,0.10860571,-0.09185190,-0.20860903,0.079485 94,0.00061348,0.00187048,-0.00007988,0.00030830,0.00008589,0.00003133, 0.00039401,0.00060938,-0.00017883,0.00010137,0.00080393,-0.00054072,-0 .00769096,-0.00034421,-0.00640097,0.00473300,-0.00130236,0.00380671,-0 .01182756,-0.01909485,0.00756665,0.10522026,0.22598077,0.03979542,0.08 008022,-0.07119997,0.01448348,0.02450749,-0.01455316,-0.00032107,0.000 10574,0.00207807,0.00048668,-0.00035843,0.00135694,-0.00098380,-0.0017 0504,-0.00546645,-0.00140350,-0.01554602,0.00367041,-0.00341132,0.0041 7291,-0.00181149,-0.00523145,-0.00756665,0.00274639,-0.04341445,-0.083 69021,0.08317925\\-0.00002311,0.,0.00009239,-0.00008415,0.,-0.00011538 ,0.00001433,0.,0.00004480,0.00002567,0.00001459,0.00000354,0.00002567, -0.00001459,0.00000354,0.00003845,0.,0.00004559,-0.00005346,0.,-0.0000 1917,0.00002830,0.00000099,-0.00002765,0.00002830,-0.00000099,-0.00002 765\\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 29.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 22:02:36 2025.